REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1brg_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTLDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.017 176.094 -0.128 0.000 1.182 3 V CA 0.000 62.222 62.300 -0.130 0.000 1.235 3 V CB 0.000 31.768 31.823 -0.091 0.000 1.184 4 I N 4.225 124.720 120.570 -0.124 0.000 2.800 4 I HA 0.447 4.617 4.170 0.001 0.000 0.294 4 I C -0.287 175.819 176.117 -0.018 0.000 1.538 4 I CA -0.288 60.967 61.300 -0.075 0.000 1.010 4 I CB 2.584 40.519 38.000 -0.108 0.000 1.381 4 I HN 0.743 nan 8.210 nan 0.000 0.462 5 N N 0.521 119.228 118.700 0.011 0.000 2.011 5 N HA 0.036 4.776 4.740 0.001 0.000 0.228 5 N C -0.036 175.530 175.510 0.093 0.000 1.378 5 N CA 0.110 53.205 53.050 0.075 0.000 0.852 5 N CB 0.245 38.728 38.487 -0.007 0.000 1.111 5 N HN 0.599 nan 8.380 nan 0.000 0.497 6 T N -0.675 113.908 114.554 0.048 0.000 2.926 6 T HA 0.200 4.551 4.350 0.001 0.000 0.307 6 T C 1.492 176.225 174.700 0.055 0.000 1.059 6 T CA -0.564 61.562 62.100 0.042 0.000 1.122 6 T CB 1.117 70.000 68.868 0.025 0.000 0.972 6 T HN 0.044 nan 8.240 nan 0.000 0.545 7 L N 1.563 122.816 121.223 0.050 0.000 1.978 7 L HA -0.171 4.170 4.340 0.001 0.000 0.218 7 L C 2.321 179.217 176.870 0.044 0.000 1.075 7 L CA 2.160 57.030 54.840 0.050 0.000 0.767 7 L CB -0.848 41.234 42.059 0.038 0.000 0.890 7 L HN 0.812 nan 8.230 nan 0.000 0.434 8 D N -0.939 119.481 120.400 0.034 0.000 2.117 8 D HA -0.147 4.493 4.640 0.001 0.000 0.197 8 D C 1.971 178.295 176.300 0.039 0.000 0.987 8 D CA 1.492 55.510 54.000 0.030 0.000 0.829 8 D CB -0.238 40.574 40.800 0.021 0.000 0.961 8 D HN 0.590 nan 8.370 nan 0.000 0.460 9 G N 0.855 109.681 108.800 0.044 0.000 2.418 9 G HA2 -0.176 3.785 3.960 0.001 0.000 0.217 9 G HA3 -0.176 3.785 3.960 0.001 0.000 0.217 9 G C 1.899 176.849 174.900 0.082 0.000 1.158 9 G CA 0.540 45.676 45.100 0.060 0.000 0.771 9 G HN 0.197 nan 8.290 nan 0.000 0.545 10 V N 1.528 121.479 119.914 0.061 0.000 2.323 10 V HA -0.066 4.055 4.120 0.001 0.000 0.244 10 V C 3.325 179.443 176.094 0.041 0.000 1.041 10 V CA 1.859 64.187 62.300 0.048 0.000 1.025 10 V CB -0.950 30.892 31.823 0.033 0.000 0.656 10 V HN 0.461 nan 8.190 nan 0.000 0.451 11 A N 0.254 123.096 122.820 0.038 0.000 1.873 11 A HA -0.320 4.001 4.320 0.001 0.000 0.218 11 A C 2.007 179.595 177.584 0.006 0.000 1.193 11 A CA 2.415 54.474 52.037 0.036 0.000 0.629 11 A CB -0.791 18.238 19.000 0.048 0.000 0.826 11 A HN 0.552 nan 8.150 nan 0.000 0.447 12 D N -2.009 118.396 120.400 0.008 0.000 2.117 12 D HA -0.141 4.500 4.640 0.001 0.000 0.197 12 D C 1.722 177.961 176.300 -0.103 0.000 0.987 12 D CA 1.500 55.473 54.000 -0.046 0.000 0.829 12 D CB -0.513 40.278 40.800 -0.014 0.000 0.961 12 D HN 0.598 nan 8.370 nan 0.000 0.460 13 Y N 1.402 121.641 120.300 -0.101 0.000 2.081 13 Y HA -0.220 4.331 4.550 0.001 0.000 0.280 13 Y C 2.330 178.104 175.900 -0.209 0.000 1.163 13 Y CA 1.449 59.530 58.100 -0.032 0.000 1.135 13 Y CB -0.403 38.088 38.460 0.051 0.000 0.970 13 Y HN -0.084 nan 8.280 nan 0.000 0.498 14 L N -0.198 120.967 121.223 -0.096 0.000 2.042 14 L HA -0.296 4.045 4.340 0.001 0.000 0.210 14 L C 2.459 178.908 176.870 -0.702 0.000 1.076 14 L CA 1.753 56.413 54.840 -0.301 0.000 0.749 14 L CB -0.532 41.444 42.059 -0.139 0.000 0.893 14 L HN 0.358 nan 8.230 nan 0.000 0.432 15 Q N -1.288 118.216 119.800 -0.493 0.000 2.245 15 Q HA -0.098 4.243 4.340 0.001 0.000 0.201 15 Q C 2.023 177.609 176.000 -0.690 0.000 0.955 15 Q CA 1.655 57.142 55.803 -0.526 0.000 0.870 15 Q CB 0.030 28.651 28.738 -0.196 0.000 0.945 15 Q HN 0.507 nan 8.270 nan 0.000 0.461 16 T N -0.503 113.539 114.554 -0.854 0.000 2.976 16 T HA -0.023 4.327 4.350 0.001 0.000 0.257 16 T C 0.833 174.513 174.700 -1.701 0.000 1.051 16 T CA 0.829 62.233 62.100 -1.160 0.000 1.141 16 T CB -0.017 68.075 68.868 -1.294 0.000 0.881 16 T HN 0.261 nan 8.240 nan 0.000 0.461 17 Y N -0.074 119.530 120.300 -1.161 0.000 2.442 17 Y HA 0.293 4.844 4.550 0.001 0.000 0.250 17 Y C 0.505 175.846 175.900 -0.932 0.000 1.113 17 Y CA -1.003 56.446 58.100 -1.086 0.000 1.273 17 Y CB -0.377 37.516 38.460 -0.944 0.000 1.138 17 Y HN 0.385 nan 8.280 nan 0.000 0.522 18 H N -0.198 118.588 119.070 -0.472 0.000 2.941 18 H HA -0.167 4.389 4.556 0.001 0.000 0.279 18 H C -0.103 175.240 175.328 0.026 0.000 1.247 18 H CA 0.646 56.407 56.048 -0.478 0.000 1.129 18 H CB -1.770 27.890 29.762 -0.171 0.000 1.313 18 H HN 0.452 nan 8.280 nan 0.000 0.384 19 K N -0.767 119.651 120.400 0.029 0.000 2.607 19 K HA 0.583 4.904 4.320 0.001 0.000 0.287 19 K C -1.245 175.477 176.600 0.204 0.000 0.996 19 K CA -1.138 55.262 56.287 0.188 0.000 0.876 19 K CB 1.676 34.288 32.500 0.186 0.000 1.496 19 K HN 0.022 nan 8.250 nan 0.000 0.415 20 L N 1.413 122.729 121.223 0.154 0.000 2.439 20 L HA 0.408 4.749 4.340 0.001 0.000 0.261 20 L C -2.029 174.921 176.870 0.134 0.000 1.153 20 L CA -2.004 52.871 54.840 0.059 0.000 0.808 20 L CB 0.836 42.831 42.059 -0.107 0.000 1.126 20 L HN 0.591 nan 8.230 nan 0.000 0.460 21 P HA 0.052 nan 4.420 nan 0.000 0.272 21 P C -0.503 176.803 177.300 0.010 0.000 1.230 21 P CA -0.336 62.559 63.100 -0.341 0.000 0.788 21 P CB 0.422 31.750 31.700 -0.620 0.000 0.949 22 D N 0.434 120.800 120.400 -0.057 0.000 2.351 22 D HA -0.132 4.508 4.640 0.001 0.000 0.216 22 D C 1.053 177.334 176.300 -0.031 0.000 0.968 22 D CA 0.892 54.884 54.000 -0.013 0.000 0.899 22 D CB -0.653 40.131 40.800 -0.028 0.000 0.907 22 D HN 0.484 nan 8.370 nan 0.000 0.514 23 N N -0.092 118.560 118.700 -0.080 0.000 2.461 23 N HA -0.136 4.604 4.740 0.001 0.000 0.188 23 N C -0.085 175.238 175.510 -0.311 0.000 1.134 23 N CA -0.003 52.937 53.050 -0.184 0.000 0.878 23 N CB -0.181 38.157 38.487 -0.248 0.000 0.972 23 N HN 0.189 nan 8.380 nan 0.000 0.456 24 Y N 1.241 121.515 120.300 -0.043 0.000 2.419 24 Y HA 0.553 5.104 4.550 0.001 0.000 0.328 24 Y C 0.727 176.616 175.900 -0.018 0.000 1.162 24 Y CA -1.013 57.070 58.100 -0.028 0.000 1.174 24 Y CB 1.489 39.949 38.460 0.001 0.000 1.228 24 Y HN -0.051 nan 8.280 nan 0.000 0.473 25 I N -0.923 119.716 120.570 0.115 0.000 2.752 25 I HA 0.477 4.648 4.170 0.001 0.000 0.295 25 I C -0.400 175.760 176.117 0.071 0.000 1.219 25 I CA -1.065 60.276 61.300 0.070 0.000 1.030 25 I CB 1.969 39.969 38.000 -0.000 0.000 1.259 25 I HN 0.596 nan 8.210 nan 0.000 0.423 26 T N 0.846 115.451 114.554 0.085 0.000 2.802 26 T HA 0.251 4.601 4.350 0.001 0.000 0.305 26 T C 0.810 175.551 174.700 0.069 0.000 1.053 26 T CA -0.237 61.917 62.100 0.090 0.000 1.058 26 T CB 1.307 70.236 68.868 0.101 0.000 0.988 26 T HN 0.822 nan 8.240 nan 0.000 0.539 27 K N 0.524 120.985 120.400 0.102 0.000 2.209 27 K HA -0.090 4.231 4.320 0.001 0.000 0.204 27 K C 2.635 179.386 176.600 0.252 0.000 1.048 27 K CA 1.416 57.818 56.287 0.191 0.000 0.940 27 K CB -0.232 32.464 32.500 0.326 0.000 0.729 27 K HN 0.768 nan 8.250 nan 0.000 0.451 28 S N 0.511 116.311 115.700 0.167 0.000 2.461 28 S HA -0.071 4.400 4.470 0.001 0.000 0.228 28 S C 1.766 176.441 174.600 0.125 0.000 1.005 28 S CA 0.690 58.974 58.200 0.141 0.000 0.942 28 S CB 0.076 63.337 63.200 0.102 0.000 0.776 28 S HN 0.240 nan 8.310 nan 0.000 0.514 29 E N 0.870 121.136 120.200 0.110 0.000 2.107 29 E HA 0.056 4.407 4.350 0.001 0.000 0.191 29 E C 2.304 178.964 176.600 0.100 0.000 0.982 29 E CA 0.892 57.344 56.400 0.086 0.000 0.809 29 E CB -0.244 29.497 29.700 0.068 0.000 0.756 29 E HN 0.729 nan 8.360 nan 0.000 0.459 30 A N 0.726 123.623 122.820 0.128 0.000 1.930 30 A HA -0.178 4.143 4.320 0.001 0.000 0.215 30 A C 1.979 179.768 177.584 0.342 0.000 1.176 30 A CA 1.001 53.145 52.037 0.178 0.000 0.632 30 A CB -0.275 18.731 19.000 0.009 0.000 0.819 30 A HN 0.130 nan 8.150 nan 0.000 0.445 31 Q N -0.311 119.699 119.800 0.350 0.000 2.084 31 Q HA -0.058 4.283 4.340 0.001 0.000 0.202 31 Q C 2.394 178.473 176.000 0.132 0.000 0.978 31 Q CA 1.527 57.465 55.803 0.224 0.000 0.844 31 Q CB -0.436 28.389 28.738 0.145 0.000 0.898 31 Q HN 0.657 nan 8.270 nan 0.000 0.426 32 A N 0.836 123.727 122.820 0.117 0.000 1.908 32 A HA -0.177 4.144 4.320 0.001 0.000 0.218 32 A C 2.383 180.011 177.584 0.074 0.000 1.181 32 A CA 1.904 53.988 52.037 0.079 0.000 0.627 32 A CB -1.414 17.628 19.000 0.069 0.000 0.818 32 A HN 0.400 nan 8.150 nan 0.000 0.445 33 L N -1.924 119.353 121.223 0.090 0.000 2.551 33 L HA 0.433 4.774 4.340 0.001 0.000 0.228 33 L C 1.918 178.841 176.870 0.088 0.000 1.153 33 L CA 1.522 56.410 54.840 0.079 0.000 0.851 33 L CB -1.934 40.169 42.059 0.074 0.000 0.959 33 L HN 1.661 nan 8.230 nan 0.000 0.451 34 G N -2.929 105.934 108.800 0.105 0.000 2.141 34 G HA2 -0.243 3.718 3.960 0.001 0.000 0.195 34 G HA3 -0.243 3.718 3.960 0.001 0.000 0.195 34 G C -0.222 174.758 174.900 0.134 0.000 1.012 34 G CA -0.039 45.116 45.100 0.092 0.000 0.696 34 G HN 1.662 nan 8.290 nan 0.000 0.508 35 W N 1.197 122.494 121.300 -0.005 0.000 2.266 35 W HA 0.548 5.209 4.660 0.002 0.000 0.317 35 W C -0.248 176.266 176.519 -0.009 0.000 1.310 35 W CA -0.641 56.696 57.345 -0.013 0.000 1.207 35 W CB 1.038 30.488 29.460 -0.017 0.000 1.199 35 W HN 0.387 nan 8.180 nan 0.000 0.544 36 V N 9.067 128.671 119.914 -0.517 0.000 2.357 36 V HA 0.312 4.432 4.120 0.001 0.000 0.281 36 V C 1.027 176.677 176.094 -0.740 0.000 1.015 36 V CA -0.242 61.700 62.300 -0.597 0.000 0.827 36 V CB 0.221 31.896 31.823 -0.247 0.000 1.018 36 V HN 0.886 nan 8.190 nan 0.000 0.432 37 A N 3.388 125.530 122.820 -1.131 0.000 1.927 37 A HA -0.159 4.162 4.320 0.001 0.000 0.220 37 A C 2.128 179.666 177.584 -0.077 0.000 1.185 37 A CA 2.652 54.365 52.037 -0.540 0.000 0.639 37 A CB -0.291 18.434 19.000 -0.458 0.000 0.820 37 A HN 0.705 nan 8.150 nan 0.000 0.451 38 S N -0.953 114.695 115.700 -0.086 0.000 2.561 38 S HA -0.008 4.462 4.470 0.001 0.000 0.225 38 S C 1.509 176.202 174.600 0.154 0.000 0.977 38 S CA 0.974 59.239 58.200 0.108 0.000 0.926 38 S CB 0.074 63.294 63.200 0.032 0.000 0.769 38 S HN 0.590 nan 8.310 nan 0.000 0.533 39 K N 0.193 120.583 120.400 -0.016 0.000 2.367 39 K HA 0.359 4.680 4.320 0.001 0.000 0.194 39 K C 1.268 177.677 176.600 -0.319 0.000 1.027 39 K CA 0.346 56.595 56.287 -0.062 0.000 1.075 39 K CB -0.086 32.376 32.500 -0.062 0.000 0.845 39 K HN 0.490 nan 8.250 nan 0.000 0.529 40 G N 3.532 111.927 108.800 -0.675 0.000 2.305 40 G HA2 -0.321 3.640 3.960 0.001 0.000 0.287 40 G HA3 -0.321 3.640 3.960 0.001 0.000 0.287 40 G C 0.357 175.056 174.900 -0.334 0.000 1.036 40 G CA 0.631 45.074 45.100 -1.095 0.000 0.887 40 G HN 0.596 nan 8.290 nan 0.000 0.505 41 N N -0.568 118.099 118.700 -0.055 0.000 2.238 41 N HA 0.214 4.955 4.740 0.001 0.000 0.222 41 N C 1.672 177.283 175.510 0.168 0.000 1.133 41 N CA 0.158 53.246 53.050 0.063 0.000 0.854 41 N CB 0.106 38.622 38.487 0.048 0.000 1.041 41 N HN 0.335 nan 8.380 nan 0.000 0.510 42 L N 1.353 122.712 121.223 0.225 0.000 1.997 42 L HA -0.104 4.237 4.340 0.001 0.000 0.216 42 L C 2.251 179.171 176.870 0.085 0.000 1.074 42 L CA 2.208 57.096 54.840 0.080 0.000 0.763 42 L CB -1.059 40.846 42.059 -0.258 0.000 0.890 42 L HN 0.326 nan 8.230 nan 0.000 0.434 43 A N -1.574 121.326 122.820 0.134 0.000 2.178 43 A HA -0.169 4.152 4.320 0.001 0.000 0.218 43 A C 1.866 179.474 177.584 0.040 0.000 1.157 43 A CA 1.627 53.709 52.037 0.075 0.000 0.689 43 A CB -0.637 18.379 19.000 0.027 0.000 0.787 43 A HN 0.587 nan 8.150 nan 0.000 0.465 44 D N -0.457 119.972 120.400 0.048 0.000 2.162 44 D HA -0.064 4.577 4.640 0.001 0.000 0.205 44 D C 2.021 178.344 176.300 0.038 0.000 0.964 44 D CA 1.845 55.866 54.000 0.034 0.000 0.847 44 D CB -0.110 40.709 40.800 0.032 0.000 0.988 44 D HN 0.481 nan 8.370 nan 0.000 0.480 45 V N -2.271 117.677 119.914 0.058 0.000 3.650 45 V HA 0.577 4.698 4.120 0.001 0.000 0.271 45 V C 0.756 176.872 176.094 0.038 0.000 1.281 45 V CA 0.443 62.776 62.300 0.055 0.000 1.120 45 V CB 0.131 32.008 31.823 0.090 0.000 0.856 45 V HN 0.073 nan 8.190 nan 0.000 0.443 46 A N 0.602 123.438 122.820 0.026 0.000 3.474 46 A HA 0.665 4.986 4.320 0.001 0.000 0.251 46 A C -2.947 174.634 177.584 -0.006 0.000 1.062 46 A CA -0.928 51.110 52.037 0.001 0.000 0.945 46 A CB -0.000 18.990 19.000 -0.016 0.000 1.296 46 A HN 0.358 nan 8.150 nan 0.000 0.592 47 P HA 0.291 nan 4.420 nan 0.000 0.262 47 P C 1.282 178.565 177.300 -0.029 0.000 1.182 47 P CA 2.316 65.408 63.100 -0.013 0.000 0.761 47 P CB 0.732 32.423 31.700 -0.015 0.000 0.795 48 G N 1.682 110.461 108.800 -0.035 0.000 2.253 48 G HA2 -0.213 3.747 3.960 0.001 0.000 0.251 48 G HA3 -0.213 3.747 3.960 0.001 0.000 0.251 48 G C 0.158 175.010 174.900 -0.080 0.000 0.998 48 G CA -0.102 44.963 45.100 -0.058 0.000 0.621 48 G HN 0.527 nan 8.290 nan 0.000 0.524 49 K N 0.682 121.038 120.400 -0.074 0.000 2.087 49 K HA 0.756 5.077 4.320 0.001 0.000 0.255 49 K C -0.244 176.268 176.600 -0.146 0.000 0.988 49 K CA -0.283 55.919 56.287 -0.143 0.000 0.915 49 K CB 1.665 34.086 32.500 -0.132 0.000 1.043 49 K HN 0.145 nan 8.250 nan 0.000 0.457 50 S N 0.858 116.364 115.700 -0.324 0.000 2.570 50 S HA 0.469 4.940 4.470 0.001 0.000 0.286 50 S C -0.230 174.187 174.600 -0.304 0.000 1.099 50 S CA -0.824 57.149 58.200 -0.378 0.000 0.913 50 S CB 1.126 64.005 63.200 -0.534 0.000 1.085 50 S HN 0.312 nan 8.310 nan 0.000 0.480 51 I N 2.565 122.959 120.570 -0.293 0.000 2.496 51 I HA 0.542 4.712 4.170 0.001 0.000 0.285 51 I C 0.928 177.168 176.117 0.204 0.000 1.080 51 I CA 0.520 61.724 61.300 -0.160 0.000 1.404 51 I CB 0.052 37.861 38.000 -0.318 0.000 1.403 51 I HN 0.808 nan 8.210 nan 0.000 0.539 52 G N 2.541 111.503 108.800 0.269 0.000 2.519 52 G HA2 0.505 4.466 3.960 0.001 0.000 0.292 52 G HA3 0.505 4.466 3.960 0.001 0.000 0.292 52 G C -0.004 175.014 174.900 0.196 0.000 1.507 52 G CA 0.146 45.417 45.100 0.285 0.000 0.806 52 G HN 0.957 nan 8.290 nan 0.000 0.523 53 G N -0.263 108.650 108.800 0.189 0.000 2.195 53 G HA2 -0.200 3.760 3.960 0.001 0.000 0.224 53 G HA3 -0.200 3.760 3.960 0.001 0.000 0.224 53 G C -0.048 174.946 174.900 0.156 0.000 0.990 53 G CA 0.416 45.641 45.100 0.208 0.000 0.639 53 G HN 0.828 nan 8.290 nan 0.000 0.514 54 D N 0.641 121.126 120.400 0.141 0.000 2.304 54 D HA 0.418 5.059 4.640 0.001 0.000 0.247 54 D C 1.097 177.457 176.300 0.101 0.000 1.089 54 D CA -0.189 53.881 54.000 0.117 0.000 0.910 54 D CB 1.312 42.191 40.800 0.131 0.000 1.199 54 D HN 0.294 nan 8.370 nan 0.000 0.426 55 I N 1.259 121.873 120.570 0.073 0.000 2.752 55 I HA -0.061 4.110 4.170 0.001 0.000 0.287 55 I C 0.204 176.390 176.117 0.115 0.000 1.188 55 I CA 0.254 61.591 61.300 0.062 0.000 1.427 55 I CB 0.246 38.259 38.000 0.022 0.000 1.365 55 I HN 0.185 nan 8.210 nan 0.000 0.585 56 F N 5.351 125.282 119.950 -0.031 0.000 2.375 56 F HA 0.231 4.759 4.527 0.001 0.000 0.361 56 F C 1.330 177.102 175.800 -0.047 0.000 1.117 56 F CA -0.620 57.342 58.000 -0.063 0.000 1.037 56 F CB 1.219 40.176 39.000 -0.072 0.000 1.192 56 F HN 0.571 nan 8.300 nan 0.000 0.452 57 S N 3.146 118.517 115.700 -0.548 0.000 2.399 57 S HA -0.190 4.281 4.470 0.001 0.000 0.231 57 S C 1.065 175.439 174.600 -0.377 0.000 1.022 57 S CA 1.190 59.166 58.200 -0.373 0.000 0.983 57 S CB -0.528 62.478 63.200 -0.324 0.000 0.803 57 S HN 0.844 nan 8.310 nan 0.000 0.480 58 N N 0.483 118.772 118.700 -0.684 0.000 2.815 58 N HA -0.178 4.563 4.740 0.001 0.000 0.248 58 N C 0.866 176.237 175.510 -0.233 0.000 1.110 58 N CA 0.905 53.772 53.050 -0.304 0.000 0.699 58 N CB -1.847 36.541 38.487 -0.165 0.000 1.040 58 N HN 0.313 nan 8.380 nan 0.000 0.555 59 R N 0.277 120.596 120.500 -0.303 0.000 2.096 59 R HA 0.009 4.350 4.340 0.001 0.000 0.235 59 R C 1.433 177.669 176.300 -0.107 0.000 1.127 59 R CA 2.109 58.095 56.100 -0.189 0.000 0.968 59 R CB -0.487 29.687 30.300 -0.210 0.000 0.861 59 R HN 0.680 nan 8.270 nan 0.000 0.440 60 E N -1.290 118.866 120.200 -0.073 0.000 2.502 60 E HA 0.154 4.505 4.350 0.001 0.000 0.194 60 E C 0.960 177.548 176.600 -0.019 0.000 1.062 60 E CA 0.363 56.752 56.400 -0.018 0.000 0.867 60 E CB 0.216 29.941 29.700 0.041 0.000 0.888 60 E HN 0.659 nan 8.360 nan 0.000 0.510 61 G N 2.354 111.119 108.800 -0.058 0.000 2.273 61 G HA2 -0.352 3.608 3.960 0.001 0.000 0.280 61 G HA3 -0.352 3.608 3.960 0.001 0.000 0.280 61 G C 0.694 175.543 174.900 -0.086 0.000 1.047 61 G CA 0.756 45.812 45.100 -0.072 0.000 0.869 61 G HN 0.257 nan 8.290 nan 0.000 0.502 62 K N -1.270 119.067 120.400 -0.105 0.000 2.296 62 K HA 0.242 4.563 4.320 0.001 0.000 0.200 62 K C 1.255 177.648 176.600 -0.345 0.000 1.048 62 K CA 0.458 56.689 56.287 -0.092 0.000 0.966 62 K CB 0.119 32.719 32.500 0.166 0.000 0.754 62 K HN 0.485 nan 8.250 nan 0.000 0.466 63 L N 1.968 122.829 121.223 -0.603 0.000 2.334 63 L HA 0.331 4.671 4.340 0.001 0.000 0.272 63 L C -2.305 174.352 176.870 -0.354 0.000 1.020 63 L CA -2.643 51.694 54.840 -0.838 0.000 0.812 63 L CB 0.985 42.049 42.059 -1.660 0.000 1.264 63 L HN -0.133 nan 8.230 nan 0.000 0.439 64 P HA 0.053 nan 4.420 nan 0.000 0.264 64 P C -0.199 177.242 177.300 0.236 0.000 1.193 64 P CA -0.015 63.136 63.100 0.085 0.000 0.763 64 P CB 0.563 32.355 31.700 0.154 0.000 0.810 65 G N 2.313 111.190 108.800 0.127 0.000 2.502 65 G HA2 0.618 4.579 3.960 0.001 0.000 0.305 65 G HA3 0.618 4.579 3.960 0.001 0.000 0.305 65 G C -0.807 174.126 174.900 0.055 0.000 1.190 65 G CA -0.447 44.725 45.100 0.121 0.000 0.933 65 G HN 0.613 nan 8.290 nan 0.000 0.503 66 K N -0.765 119.641 120.400 0.010 0.000 2.639 66 K HA 0.311 4.632 4.320 0.001 0.000 0.279 66 K C -0.637 175.934 176.600 -0.049 0.000 0.976 66 K CA -0.593 55.677 56.287 -0.027 0.000 0.861 66 K CB 1.187 33.659 32.500 -0.046 0.000 1.436 66 K HN 0.466 nan 8.250 nan 0.000 0.400 67 S N 1.512 117.186 115.700 -0.045 0.000 2.670 67 S HA 0.267 4.737 4.470 0.001 0.000 0.308 67 S C 0.959 175.517 174.600 -0.070 0.000 1.232 67 S CA 1.745 59.917 58.200 -0.047 0.000 1.126 67 S CB -0.385 62.792 63.200 -0.038 0.000 0.897 67 S HN 0.995 nan 8.310 nan 0.000 0.508 68 G N 3.672 112.429 108.800 -0.072 0.000 2.179 68 G HA2 -0.298 3.663 3.960 0.001 0.000 0.257 68 G HA3 -0.298 3.663 3.960 0.001 0.000 0.257 68 G C 0.069 174.887 174.900 -0.137 0.000 1.010 68 G CA 0.495 45.541 45.100 -0.089 0.000 0.736 68 G HN 0.757 nan 8.290 nan 0.000 0.513 69 R N 0.381 120.782 120.500 -0.165 0.000 2.265 69 R HA 0.519 4.859 4.340 0.001 0.000 0.314 69 R C -0.689 175.437 176.300 -0.291 0.000 1.053 69 R CA 0.080 56.013 56.100 -0.279 0.000 0.931 69 R CB 0.568 30.664 30.300 -0.341 0.000 1.024 69 R HN 0.068 nan 8.270 nan 0.000 0.457 70 T N 4.758 119.088 114.554 -0.372 0.000 2.792 70 T HA 0.285 4.635 4.350 0.001 0.000 0.280 70 T C -1.225 173.221 174.700 -0.424 0.000 0.990 70 T CA -0.312 61.623 62.100 -0.274 0.000 0.960 70 T CB 0.537 69.288 68.868 -0.196 0.000 0.939 70 T HN 0.511 nan 8.240 nan 0.000 0.439 71 W N 3.008 124.211 121.300 -0.163 0.000 2.390 71 W HA 0.599 5.259 4.660 0.001 0.000 0.312 71 W C 0.699 177.081 176.519 -0.229 0.000 1.123 71 W CA -0.861 56.372 57.345 -0.188 0.000 1.202 71 W CB 0.973 30.396 29.460 -0.063 0.000 1.251 71 W HN 0.329 nan 8.180 nan 0.000 0.511 72 R N 1.743 122.103 120.500 -0.234 0.000 2.854 72 R HA 0.480 4.821 4.340 0.001 0.000 0.271 72 R C -0.686 175.402 176.300 -0.354 0.000 0.994 72 R CA -1.196 54.688 56.100 -0.360 0.000 0.945 72 R CB 2.377 32.388 30.300 -0.482 0.000 1.194 72 R HN 0.559 nan 8.270 nan 0.000 0.476 73 E N 0.489 120.681 120.200 -0.014 0.000 2.320 73 E HA 0.811 5.162 4.350 0.001 0.000 0.264 73 E C -1.464 175.287 176.600 0.252 0.000 0.923 73 E CA -1.272 55.210 56.400 0.137 0.000 0.796 73 E CB 2.165 31.958 29.700 0.155 0.000 1.262 73 E HN 0.558 nan 8.360 nan 0.000 0.428 74 A N 1.745 124.707 122.820 0.238 0.000 2.520 74 A HA 0.472 4.793 4.320 0.001 0.000 0.298 74 A C -1.572 176.117 177.584 0.175 0.000 1.051 74 A CA -0.961 51.158 52.037 0.136 0.000 0.690 74 A CB 1.411 20.289 19.000 -0.203 0.000 1.281 74 A HN 0.619 nan 8.150 nan 0.000 0.402 75 D N 1.096 121.645 120.400 0.248 0.000 2.304 75 D HA 0.585 5.226 4.640 0.001 0.000 0.247 75 D C 0.002 176.454 176.300 0.253 0.000 1.089 75 D CA 0.419 54.530 54.000 0.186 0.000 0.910 75 D CB 0.832 41.687 40.800 0.091 0.000 1.199 75 D HN 0.340 nan 8.370 nan 0.000 0.426 76 I N 1.509 122.175 120.570 0.160 0.000 2.769 76 I HA 0.200 4.370 4.170 0.001 0.000 0.298 76 I C 0.108 176.289 176.117 0.107 0.000 1.128 76 I CA -0.671 60.712 61.300 0.137 0.000 1.031 76 I CB 1.872 39.927 38.000 0.090 0.000 1.235 76 I HN 0.321 nan 8.210 nan 0.000 0.423 77 N N 1.912 120.664 118.700 0.086 0.000 2.741 77 N HA -0.283 4.458 4.740 0.001 0.000 0.251 77 N C -0.589 174.952 175.510 0.052 0.000 1.112 77 N CA 0.823 53.902 53.050 0.048 0.000 0.750 77 N CB -1.706 36.796 38.487 0.025 0.000 1.119 77 N HN 0.658 nan 8.380 nan 0.000 0.561 78 Y N 1.078 121.362 120.300 -0.026 0.000 2.316 78 Y HA 0.445 4.995 4.550 0.001 0.000 0.331 78 Y C 1.766 177.631 175.900 -0.058 0.000 1.083 78 Y CA 0.941 59.018 58.100 -0.039 0.000 1.206 78 Y CB 0.778 39.205 38.460 -0.055 0.000 1.195 78 Y HN 0.197 nan 8.280 nan 0.000 0.497 79 T N -0.441 113.547 114.554 -0.943 0.000 3.280 79 T HA 0.355 4.706 4.350 0.001 0.000 0.256 79 T C 0.033 174.230 174.700 -0.838 0.000 0.995 79 T CA 0.476 62.203 62.100 -0.622 0.000 1.144 79 T CB -0.285 68.397 68.868 -0.310 0.000 1.140 79 T HN 0.598 nan 8.240 nan 0.000 0.423 80 S N -0.581 114.623 115.700 -0.828 0.000 2.615 80 S HA 0.727 5.198 4.470 0.001 0.000 0.269 80 S C 0.295 174.790 174.600 -0.174 0.000 1.161 80 S CA -0.206 57.729 58.200 -0.441 0.000 0.817 80 S CB 1.248 64.337 63.200 -0.185 0.000 1.131 80 S HN 1.784 nan 8.310 nan 0.000 0.467 81 G N 0.413 109.234 108.800 0.036 0.000 2.527 81 G HA2 -0.025 3.936 3.960 0.001 0.000 0.227 81 G HA3 -0.025 3.936 3.960 0.001 0.000 0.227 81 G C -0.714 174.276 174.900 0.151 0.000 1.291 81 G CA -0.401 44.742 45.100 0.072 0.000 0.904 81 G HN 1.047 nan 8.290 nan 0.000 0.577 82 F N 2.046 122.146 119.950 0.251 0.000 2.506 82 F HA 0.461 4.988 4.527 0.000 0.000 0.351 82 F C 1.833 177.820 175.800 0.312 0.000 1.136 82 F CA 0.221 58.376 58.000 0.259 0.000 1.298 82 F CB 0.536 39.646 39.000 0.182 0.000 1.145 82 F HN 0.449 nan 8.300 nan 0.000 0.593 83 R N 2.299 123.044 120.500 0.409 0.000 2.623 83 R HA 0.032 4.373 4.340 0.001 0.000 0.271 83 R C 0.359 176.839 176.300 0.299 0.000 1.043 83 R CA -0.453 55.809 56.100 0.269 0.000 1.083 83 R CB 0.056 30.429 30.300 0.122 0.000 0.974 83 R HN 0.681 nan 8.270 nan 0.000 0.436 84 N N 0.356 119.199 118.700 0.239 0.000 2.332 84 N HA -0.054 4.687 4.740 0.001 0.000 0.285 84 N C 0.355 175.817 175.510 -0.081 0.000 1.292 84 N CA -0.056 53.064 53.050 0.116 0.000 0.947 84 N CB 0.073 38.620 38.487 0.100 0.000 1.084 84 N HN 0.492 nan 8.380 nan 0.000 0.529 85 S N -3.389 112.144 115.700 -0.279 0.000 2.540 85 S HA 0.175 4.646 4.470 0.001 0.000 0.218 85 S C -0.738 173.556 174.600 -0.510 0.000 0.977 85 S CA -0.558 57.193 58.200 -0.749 0.000 0.918 85 S CB -0.406 62.437 63.200 -0.596 0.000 0.806 85 S HN 0.473 nan 8.310 nan 0.000 0.496 86 D N 2.965 123.202 120.400 -0.270 0.000 2.280 86 D HA 0.487 5.128 4.640 0.001 0.000 0.243 86 D C 0.164 176.387 176.300 -0.128 0.000 1.129 86 D CA -0.076 53.823 54.000 -0.169 0.000 0.848 86 D CB 0.723 41.482 40.800 -0.068 0.000 1.107 86 D HN 0.177 nan 8.370 nan 0.000 0.471 87 R N 1.721 122.142 120.500 -0.131 0.000 2.740 87 R HA 0.553 4.894 4.340 0.001 0.000 0.273 87 R C -0.727 175.597 176.300 0.041 0.000 0.998 87 R CA -0.846 55.227 56.100 -0.044 0.000 0.900 87 R CB 2.189 32.429 30.300 -0.100 0.000 1.223 87 R HN 0.433 nan 8.270 nan 0.000 0.466 88 I N 2.241 122.880 120.570 0.115 0.000 2.441 88 I HA 0.348 4.519 4.170 0.001 0.000 0.295 88 I C -1.064 175.213 176.117 0.267 0.000 0.994 88 I CA -1.007 60.403 61.300 0.182 0.000 1.144 88 I CB 1.132 39.225 38.000 0.155 0.000 1.314 88 I HN 0.239 nan 8.210 nan 0.000 0.445 89 L N 8.565 129.970 121.223 0.304 0.000 2.333 89 L HA 0.463 4.803 4.340 0.001 0.000 0.280 89 L C -1.181 176.039 176.870 0.583 0.000 1.004 89 L CA -0.619 54.388 54.840 0.278 0.000 0.820 89 L CB 1.257 43.266 42.059 -0.084 0.000 1.247 89 L HN 0.559 nan 8.230 nan 0.000 0.416 90 Y N 0.543 121.126 120.300 0.472 0.000 2.421 90 Y HA 0.681 5.231 4.550 0.001 0.000 0.339 90 Y C 0.034 175.953 175.900 0.032 0.000 0.996 90 Y CA -1.393 56.919 58.100 0.352 0.000 1.046 90 Y CB 1.062 39.688 38.460 0.276 0.000 1.226 90 Y HN 0.557 nan 8.280 nan 0.000 0.445 91 S N 0.688 116.107 115.700 -0.469 0.000 2.652 91 S HA 0.255 4.726 4.470 0.001 0.000 0.270 91 S C 0.947 175.055 174.600 -0.820 0.000 1.243 91 S CA -0.153 57.425 58.200 -1.037 0.000 0.999 91 S CB 1.202 63.508 63.200 -1.489 0.000 0.973 91 S HN 1.053 nan 8.310 nan 0.000 0.544 92 S N -0.193 115.025 115.700 -0.805 0.000 2.500 92 S HA -0.114 4.357 4.470 0.001 0.000 0.239 92 S C 0.771 174.798 174.600 -0.956 0.000 0.989 92 S CA 0.849 58.566 58.200 -0.805 0.000 0.951 92 S CB -0.703 62.205 63.200 -0.487 0.000 0.759 92 S HN 0.895 nan 8.310 nan 0.000 0.523 93 D N -0.900 119.018 120.400 -0.804 0.000 2.440 93 D HA 0.037 4.677 4.640 0.001 0.000 0.216 93 D C -0.210 175.855 176.300 -0.391 0.000 1.150 93 D CA -0.644 53.031 54.000 -0.542 0.000 0.832 93 D CB -1.203 39.419 40.800 -0.297 0.000 0.992 93 D HN 0.600 nan 8.370 nan 0.000 0.502 94 W N 0.329 121.607 121.300 -0.036 0.000 4.034 94 W HA -0.215 4.446 4.660 0.001 0.000 0.345 94 W C -0.456 176.102 176.519 0.064 0.000 1.308 94 W CA -0.470 56.900 57.345 0.042 0.000 0.740 94 W CB -2.363 27.129 29.460 0.054 0.000 2.404 94 W HN 0.035 nan 8.180 nan 0.000 1.353 95 L N 1.157 122.459 121.223 0.132 0.000 2.349 95 L HA 0.530 4.871 4.340 0.001 0.000 0.275 95 L C 0.654 177.767 176.870 0.404 0.000 1.115 95 L CA -0.516 54.470 54.840 0.242 0.000 0.820 95 L CB 0.526 42.727 42.059 0.237 0.000 1.135 95 L HN -0.061 nan 8.230 nan 0.000 0.445 96 I N 2.942 123.742 120.570 0.383 0.000 2.466 96 I HA 0.370 4.541 4.170 0.001 0.000 0.289 96 I C -0.953 175.331 176.117 0.278 0.000 1.026 96 I CA -0.248 61.296 61.300 0.407 0.000 1.078 96 I CB 1.772 39.937 38.000 0.274 0.000 1.249 96 I HN 0.291 nan 8.210 nan 0.000 0.429 97 Y N 4.346 124.801 120.300 0.258 0.000 2.570 97 Y HA 0.808 5.358 4.550 0.001 0.000 0.345 97 Y C 0.280 176.279 175.900 0.166 0.000 1.014 97 Y CA -0.895 57.309 58.100 0.173 0.000 1.063 97 Y CB 1.607 40.117 38.460 0.084 0.000 1.272 97 Y HN 0.436 nan 8.280 nan 0.000 0.477 98 K N -0.118 120.453 120.400 0.285 0.000 2.318 98 K HA 0.856 5.176 4.320 0.001 0.000 0.249 98 K C -1.015 175.682 176.600 0.162 0.000 0.942 98 K CA -0.841 55.550 56.287 0.174 0.000 0.808 98 K CB 1.801 34.351 32.500 0.083 0.000 1.189 98 K HN 0.629 nan 8.250 nan 0.000 0.428 99 T N -0.055 114.499 114.554 0.001 0.000 2.971 99 T HA 0.483 4.833 4.350 0.001 0.000 0.304 99 T C 0.261 174.826 174.700 -0.226 0.000 1.038 99 T CA 0.425 62.393 62.100 -0.219 0.000 1.007 99 T CB 1.168 69.722 68.868 -0.524 0.000 1.055 99 T HN 0.999 nan 8.240 nan 0.000 0.451 100 T N 0.226 114.646 114.554 -0.223 0.000 3.200 100 T HA 0.297 4.648 4.350 0.001 0.000 0.284 100 T C -0.103 174.467 174.700 -0.216 0.000 1.009 100 T CA -0.120 61.865 62.100 -0.192 0.000 0.907 100 T CB -0.120 68.679 68.868 -0.114 0.000 1.120 100 T HN 0.625 nan 8.240 nan 0.000 0.534 101 D N -0.439 119.799 120.400 -0.269 0.000 2.992 101 D HA 0.131 4.771 4.640 0.001 0.000 0.372 101 D C -0.409 175.815 176.300 -0.126 0.000 1.374 101 D CA -0.724 53.169 54.000 -0.179 0.000 0.769 101 D CB -1.489 39.238 40.800 -0.121 0.000 1.215 101 D HN 0.406 nan 8.370 nan 0.000 0.473 102 H N 0.373 119.274 119.070 -0.282 0.000 2.591 102 H HA -0.235 4.322 4.556 0.001 0.000 0.325 102 H C -0.349 174.856 175.328 -0.205 0.000 1.096 102 H CA 0.944 56.794 56.048 -0.331 0.000 1.108 102 H CB -2.089 27.645 29.762 -0.048 0.000 1.590 102 H HN 0.340 nan 8.280 nan 0.000 0.399 103 Y N -3.010 117.215 120.300 -0.126 0.000 3.978 103 Y HA -0.407 4.144 4.550 0.001 0.000 0.219 103 Y C 1.599 177.319 175.900 -0.300 0.000 1.153 103 Y CA 1.156 59.105 58.100 -0.252 0.000 1.718 103 Y CB -2.189 36.434 38.460 0.272 0.000 1.541 103 Y HN 0.640 nan 8.280 nan 0.000 0.640 104 Q N 0.096 119.757 119.800 -0.231 0.000 2.089 104 Q HA 0.050 4.390 4.340 0.001 0.000 0.195 104 Q C 1.159 177.004 176.000 -0.258 0.000 0.963 104 Q CA 1.458 57.187 55.803 -0.124 0.000 0.834 104 Q CB 0.403 29.111 28.738 -0.050 0.000 0.906 104 Q HN 0.627 nan 8.270 nan 0.000 0.452 105 T N -2.218 112.066 114.554 -0.450 0.000 2.906 105 T HA 0.655 5.005 4.350 0.001 0.000 0.295 105 T C -0.916 173.390 174.700 -0.657 0.000 1.075 105 T CA -0.819 61.080 62.100 -0.335 0.000 1.005 105 T CB 1.319 70.121 68.868 -0.110 0.000 1.136 105 T HN -0.030 nan 8.240 nan 0.000 0.498 106 F N 0.229 120.201 119.950 0.037 0.000 2.556 106 F HA 0.629 5.157 4.527 0.001 0.000 0.314 106 F C 0.220 176.128 175.800 0.180 0.000 1.106 106 F CA -0.730 57.324 58.000 0.091 0.000 0.911 106 F CB 2.869 41.900 39.000 0.052 0.000 1.190 106 F HN 0.648 nan 8.300 nan 0.000 0.448 107 T N 2.108 116.863 114.554 0.335 0.000 2.824 107 T HA 0.268 4.618 4.350 0.001 0.000 0.282 107 T C -0.656 174.033 174.700 -0.018 0.000 0.993 107 T CA -1.015 61.184 62.100 0.165 0.000 0.967 107 T CB 1.717 70.624 68.868 0.064 0.000 0.960 107 T HN 0.479 nan 8.240 nan 0.000 0.441 108 K N 3.240 123.476 120.400 -0.274 0.000 2.368 108 K HA 0.265 4.586 4.320 0.001 0.000 0.282 108 K C 0.731 177.162 176.600 -0.282 0.000 1.035 108 K CA -0.182 55.685 56.287 -0.700 0.000 0.973 108 K CB 0.216 32.320 32.500 -0.660 0.000 0.957 108 K HN 0.766 nan 8.250 nan 0.000 0.474 109 I N 0.333 120.774 120.570 -0.216 0.000 4.403 109 I HA 0.291 4.462 4.170 0.001 0.000 0.331 109 I C -0.054 176.039 176.117 -0.040 0.000 1.327 109 I CA -0.598 60.657 61.300 -0.076 0.000 1.175 109 I CB 0.432 38.422 38.000 -0.016 0.000 1.165 109 I HN 0.340 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.471 120.500 -0.048 0.000 2.786 110 R HA 0.000 4.341 4.340 0.001 0.000 0.208 110 R CA 0.000 56.103 56.100 0.005 0.000 0.921 110 R CB 0.000 30.335 30.300 0.059 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535